Negative orbital occupation numbers
A negative orbital occupation number indicates that the electronic ground state
may not be well represented by a single electronic configuration.
Results for SCl (sulfur monochloride)
The following table lists the minimum orbital occupation numbers
Methods with standard basis sets
|
|
3-21G |
6-31G* |
cc-pVTZ |
aug-cc-pVTZ |
| Moller Plesset perturbation |
MP2FC |
-0.03558 |
0.00011 |
0.00002 |
0.00000 |
| MP2FU |
|
0.00027 |
|
|
| Coupled Cluster |
CCD |
|
0.00013 |
|
|
The following table lists the T1 diagnostic
